1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one

C13H21NO — CID 123885167

IUPAC1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one
SMILESC=CC1CC2(C)C(C)C2N1C(=O)CCC
InChIInChI=1S/C13H21NO/c1-5-7-11(15)14-10(6-2)8-13(4)9(3)12(13)14/h6,9-10,12H,2,5,7-8H2,1,3-4H3
InChIKeyRBOWMWUIKGAVES-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.60
Rot. Bonds3

About 1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one

1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one (PubChem CID 123885167) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one
PubChem CID123885167
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one
SMILESC=CC1CC2(C)C(C)C2N1C(=O)CCC
InChIInChI=1S/C13H21NO/c1-5-7-11(15)14-10(6-2)8-13(4)9(3)12(13)14/h6,9-10,12H,2,5,7-8H2,1,3-4H3
InChIKeyRBOWMWUIKGAVES-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one
CID 22972718
3,4-Dimethyl-1,3-bis(prop-2-enyl)piperidin-2-one
CID 70628718
1-(3-Ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one
CID 123414783
1-(2-Ethenyl-4-ethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 123446309
1-(3-Ethenyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one
CID 123576410
1-(2-Ethenyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutan-1-one
CID 123665743
1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one
CID 134421622
1-[(3S)-3-ethenyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one
CID 144187573
ethane;1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one
CID 145610368
4-Ethenyl-1,3,3,5-tetramethylpyrrolidin-2-one
CID 174832038
1-(7-Prop-2-enyl-6-azaspiro[2.5]octan-6-yl)prop-2-en-1-one
CID 176057345
2,2-Dimethyl-1-(6-prop-2-enyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one
CID 132560346

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one?
The IUPAC name of 1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one (CID 123885167) is 1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one.
What is the SMILES notation for 1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one?
The canonical SMILES for 1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one is C=CC1CC2(C)C(C)C2N1C(=O)CCC.
What is the InChIKey of 1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one?
The InChIKey is RBOWMWUIKGAVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-7-11(15)14-10(6-2)8-13(4)9(3)12(13)14/h6,9-10,12H,2,5,7-8H2,1,3-4H3.
What are the key properties of 1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one?
1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one is sourced from PubChem (CID 123885167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).